2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine

C17H30N4O2S — CID 111024273

IUPAC2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H30N4O2S/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23)
InChIKeyDKKRGVGJMNZEDI-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.14
Rot. Bonds11

About 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111024273) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111024273
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H30N4O2S/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23)
InChIKeyDKKRGVGJMNZEDI-UHFFFAOYSA-N
XLogP2.14
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
4-nonylbenzenesulfonamide
CID 19845394
2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043762
1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816114
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 118707446

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111024273) is 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCCCCCCC/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is DKKRGVGJMNZEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-2-3-4-5-6-7-13-20-17(18)21-14-12-15-8-10-16(11-9-15)24(19,22)23/h8-11H,2-7,12-14H2,1H3,(H3,18,20,21)(H2,19,22,23).
What are the key properties of 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 354.52 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111024273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).